(7S,9aR)-N-(3-fluorophenyl)-7-[(1R)-1-hydroxyethyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 314452
• Molecular Formular: C16H19FN4O4
• Molecular Mass: 350.3448632
• Monoisotopic Mass: 350.13903333
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O4/c1-9(22)13-15(24)21-6-5-20(8-12(21)14(23)19-13)16(25)18-11-4-2-3-10(17)7-11/h2-4,7,9,12-13,22H,5-6,8H2,1H3,(H,18,25)(H,19,23)/t9-,12-,13+/m1/s1
• InChIKey: KSKUOJJKFCZFAN-WQAKAFBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9aR)-N-(3-fluorophenyl)-7-[(1R)-1-hydroxyethyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: (7S,9aR)-N-(3-fluorophenyl)-7-[(1R)-1-hydroxyethyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: (7S,9aR)-N-(3-fluorophenyl)-7-[(1R)-1-hydroxyethyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 3
• Log P: 0.3
• LOG S: -1.31

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.953119
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.71210355
• LogD (pH = 7.4): -0.7131651
• Log P: -0.71209
• Molar Refractivity: 86.3749 cm^3
• Polarizability: 32.518646 Å^3
• Polar Surface Area: 101.98 Å^2